3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C12H11FN4O3S — CID 107651530

IUPAC3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C12H11FN4O3S/c13-11-6-10(4-3-9(11)2-1-5-18)21(19,20)16-7-12-14-8-15-17-12/h3-4,6,8,16,18H,5,7H2,(H,14,15,17)
InChIKeyDNFVDQOUPRFHIT-UHFFFAOYSA-N
MW310.31 g/mol
LogP-0.23
Rot. Bonds4

About 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 107651530) has the molecular formula C12H11FN4O3S and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID107651530
Molecular FormulaC12H11FN4O3S
Molecular Weight310.31 g/mol
Exact Mass310.05
IUPAC Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ncn[nH]1)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C12H11FN4O3S/c13-11-6-10(4-3-9(11)2-1-5-18)21(19,20)16-7-12-14-8-15-17-12/h3-4,6,8,16,18H,5,7H2,(H,14,15,17)
InChIKeyDNFVDQOUPRFHIT-UHFFFAOYSA-N
XLogP-0.23
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64526145
3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883492
4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60983705
4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013328
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64523571
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107650446
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107651261
N-[2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethyl]acetamide
CID 107650672
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883734
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridin-4-ylbenzenesulfonamide
CID 107650477
N-(2-cyclopropylpropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651966
2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 107651530) is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1ncn[nH]1)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is DNFVDQOUPRFHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3S/c13-11-6-10(4-3-9(11)2-1-5-18)21(19,20)16-7-12-14-8-15-17-12/h3-4,6,8,16,18H,5,7H2,(H,14,15,17).
What are the key properties of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 310.31 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 107651530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).